REMARK Name = BDB058339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.257 -1.184 0.215 0.00 0.00 +0.074 S ATOM 2 O LIG 1 0.330 -1.272 1.537 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.262 -2.323 -0.676 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -4.974 0.400 -1.690 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -4.093 0.081 -0.504 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.750 -0.334 -0.700 0.00 0.00 +0.072 A ATOM 7 CL LIG 1 -2.137 -0.436 -2.326 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -1.933 -0.622 0.405 0.00 0.00 +0.127 A ATOM 9 C LIG 1 -2.431 -0.490 1.706 0.00 0.00 +0.032 A ATOM 10 C LIG 1 -3.740 -0.062 1.907 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -4.563 0.226 0.816 0.00 0.00 +0.045 A ATOM 12 CL LIG 1 -6.163 0.773 1.179 0.00 0.00 -0.083 Cl ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 0.468 0.126 -0.609 0.00 0.00 -0.216 N ATOM 14 H LIG 1 0.164 0.061 -1.585 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 C LIG 1 1.899 0.133 -0.529 0.00 0.00 +0.049 A ATOM 16 C LIG 1 2.514 0.825 0.511 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.903 0.770 0.642 0.00 0.00 +0.061 A ATOM 18 C LIG 1 4.677 0.043 -0.271 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.050 -0.659 -1.302 0.00 0.00 +0.003 A ATOM 20 C LIG 1 2.659 -0.624 -1.424 0.00 0.00 +0.024 A BRANCH 17 21 ATOM 21 C LIG 1 4.536 1.518 1.747 0.00 0.00 +0.337 C ATOM 22 O LIG 1 4.236 2.662 2.036 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 5.452 0.784 2.412 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 5.450 -0.165 2.183 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 15 ENDBRANCH 1 13 TORSDOF 5